A theoretical study of several fully hydrogenated borophenes

Shao, Li; Duan, Xiangyang; Li, Yan; Yuan, Qingxin; Gao, Bo; Ye, Honggang; Ding, Pei

doi:10.1039/c9cp00468h

Cited by 17 publications

(12 citation statements)

References 32 publications

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“…Normally, the dynamic stability can be enhanced by the following methods: chemical functionalization, charge doping, multiply layer, etc. Chemical functionalization of borophene sheets with H, F, and Cl has been explored by theoretical researches . Recently, graphane and fully fluorinated graphene have been experimentally achieved .…”

Section: Thermal Transport Of Borophenementioning

confidence: 99%

“…Additionally, C‐borophane is still stable when exempting tensile strain of 15% along the zigzag direction. The fully hydrogenated δ 3 and δ 5 borophene was also thermodynamically stable whereas fully hydrogenation makes β 12 and α borophene more instable with larger negative phonon frequency along high‐symmetry directions . For fluorinated borophene, Durgun and co‐workers theoretically explored possible structures for varying coverage .…”

Section: Thermal Transport Of Borophenementioning

confidence: 99%

“…Chemical functionalization of borophene sheets with H, F, and Cl has been explored by theoretical researches. [37,[69][70][71][72] Recently, graphane and fully fluorinated graphene have been experimentally achieved. [73][74][75] For the δ 6 borophene, adsorption of H and F at different coverage was suggested to eliminate the imaginary frequency, [37,76] as shown in Figure 11.…”

Section: Dynamic Stability Of 2d Borophene Sheetsmentioning

confidence: 99%

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2D Boron Sheets: Structure, Growth, and Electronic and Thermal Transport Properties

Gao

Cheng

et al. 2019

Adv Funct Materials

152

101

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The structures of boron clusters, such as flat clusters and fullerenes, resemble those of carbon. Various two‐dimensional (2D) borophenes have been proposed since the production of graphene. The recent successful fabrication of borophene sheets has prompted extensive researches, and some unique properties are revealed. In this review, the recent theoretical and experimental progress on the structure, growth, and electronic and thermal transport properties of borophene sheets is summarized. The history of prediction of boron sheet structures is introduced. Existing with a mixture of triangle lattice and hexagonal lattice, the structures of boron sheets have peculiar characteristics of polymorphism and show significant dependence on the substrate. Due to the unique structure and complex BB bonds, borophene sheets have many interesting electronic and thermal transport properties, such as strong nonlinear effect, strong thermal transport anisotropy, high thermal conductance in the ballistic transport and low thermal conductivity in the diffusive transport. The growth mechanism and synthesis of borophene sheets on different metal substrates are also presented. The successful prediction and synthesis will shed light on the exploration of new novel materials. Besides, the outstanding and peculiar properties of borophene make them tempting platform for exploring novel physical phenomena and extensive applications.

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Section: Thermal Transport Of Borophenementioning

confidence: 99%

Section: Thermal Transport Of Borophenementioning

confidence: 99%

Section: Dynamic Stability Of 2d Borophene Sheetsmentioning

confidence: 99%

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2D Boron Sheets: Structure, Growth, and Electronic and Thermal Transport Properties

Gao

Cheng

et al. 2019

Adv Funct Materials

152

101

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“…The estimated Poisson's ratios for d3 and d5 borophanes are higher than that for the striped borophane. 54 It was noticed that 248.26 and 321.54 N m À1 values were obtained for 8-Pmmn borophene Y a and Y b , respectively. Y b decreased significantly as the hydrogen coverage increased.…”

Section: Mechanical Propertiesmentioning

confidence: 97%

Borophene as a rising star in materials chemistry: synthesis, properties and applications in analytical science and energy devices

2022

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“…The recent discovery and isolation of planar (2D) hexagonal boron sheets -borophene polymorphs -and 2D hexagonal borane (BH)1 -borophane polymorphs -suggests the possibility of creating a new 2D borane chemistry [1][2][3][4]. In much the same way as benzene is the repetition pattern in graphene, planar cyclohexaborane (12) with formula B6H12 [5,6] -yet an unknown molecule -should be the repetition pattern for 2D borophane, wherein orbital vacancies are saturated with e.g.…”

Section: Introductionmentioning

confidence: 99%

A Quantum-Chemical Study of Boro-Fullerenes B60H60 , B60F30H30 , and B60F60

Oña¹,

Ferrer²,

Alcoba³

et al. 2022

Preprint

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The one-to-one structural correspondence between any conjugated hydrocarbon CnHm and the borane BnHm+n is extended here, with the B3LYP/cc-pVDZ model, to pure conjugated carbon systems with the example of buckminsterfullerene C60 with the corresponding icosahedral isoelectronic system closo-borane B60H60, and the fluorine substituted systems B60F30H30 and B60F60 , all with icosahedral Ih symmetry. All systems correspond to energy minima in the potential energy hypersurface, except for B60(F30)in(H30)out . Selected electronic structure methods are used to characterize all systems: molecular electrostatic potentials (MEP), atomic charges, bond orders, and topological properties of the electron density within quantum theory of atoms-in-molecules (QTAIM) and electron-localization function (ELF) theory. In the particular case of B60H60 we use the recently developed Hückeloid model to characterize this system. The stability of the energy minimum icosahedral structure B60F60 could have an origin in F···F attractive interactions of the inner fluorine atoms of the cage.

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A theoretical study of several fully hydrogenated borophenes

Abstract: Both δ3 and δ5 borophanes are semiconductors with indirect band gaps of 1.51 and 1.99 eV, respectively, determined by HSE06 calculations.

Cited by 17 publications

References 32 publications

2D Boron Sheets: Structure, Growth, and Electronic and Thermal Transport Properties

2D Boron Sheets: Structure, Growth, and Electronic and Thermal Transport Properties

Borophene as a rising star in materials chemistry: synthesis, properties and applications in analytical science and energy devices

A Quantum-Chemical Study of Boro-Fullerenes B<sub>60</sub>H<sub>60 </sub>, B<sub>60</sub>F<sub>30</sub>H<sub>30</sub> , and B<sub>60</sub>F<sub>60</sub>

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